Abstract
Ba impurity in potassium dihydrogen phosphate (KDP) is studied with the
first-principle simulation method. The relaxed configurations and density of the
states of KDP crystal with Ba impurity are calculated. We find that Ba can generate
a K vacancy and an interstitial O-H unit for charge compensation. The band gap of
KDP crystal narrowed down to about 3.9 eV, which is consistent with the experimental
data from previously reported studies and indicates that Ba may be a source of
low-damage threshold.
© 2011 Chinese Optics Letters
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